Calculations suggest a new preparation route to ammonium hydrotriborate salt for use in hydrogen storage

Electronic structure calculations at the CCSD(T)/aug-cc-pVTZ level show that in the gas phase, the ammonium hydrotriborate salt ( [ NH 4 + ] [ B 3 H 8 - ] , AHT) releases H2 almost spontaneously. Thus, if the gaseous AHT can be generated from the corresponding stable solid, it constitutes a convenient way of producing H2, and the solid AHT salt is a promising compound for use in on board storage for transportation. Calculations also suggest a new way of preparing AHT from a simple ammonification of triborane B3H9. The product of an initial H2 release from AHT is ammonia triborane (NH3B3H7) which is also a potential material for hydrogen storage.